{"id":4385,"date":"2025-06-11T16:32:28","date_gmt":"2025-06-11T07:32:28","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=product&p=4385"},"modified":"2025-08-05T18:52:20","modified_gmt":"2025-08-05T09:52:20","slug":"comparison","status":"publish","type":"product","link":"https:\/\/matlantis.com\/ja\/product\/comparison\/","title":{"rendered":"\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9MLIP\u3068\u306e\u6bd4\u8f03"},"content":{"rendered":"\n
\n

\u7269\u6027\u306b\u5bfe\u3059\u308b\u8a08\u7b97\u7cbe\u5ea6<\/a><\/p>\n\n\n\n

\u8a08\u7b97\u53ef\u80fd\u539f\u5b50\u6570\u3068\u901f\u5ea6\u6bd4\u8f03<\/a><\/p>\n<\/div>\n\n\n\n

\u7269\u6027\u306b\u5bfe\u3059\u308b\u8a08\u7b97\u7cbe\u5ea6<\/h2>\n\n\n\n

MLIP\u306f\u3001\u539f\u5b50\u306b\u50cd\u304f\u529b\u3068\u7cfb\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u5b66\u7fd2\u3057\u3066\u3044\u307e\u3059\u3002\u4e00\u65b9\u3067\u3001\u6750\u6599\u958b\u767a\u306b\u304a\u3051\u308b\u5b9f\u7528\u7684\u306a\u89b3\u70b9\u304b\u3089\u898b\u308c\u3070\u3001\u73fe\u5b9f\u306e\u7269\u6027\u3092\u3069\u308c\u3060\u3051\u6b63\u78ba\u306b\u4e88\u6e2c\u3067\u304d\u308b\u304b\u304c\u91cd\u8981\u3067\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u7279\u306b\u591a\u69d8\u306a\u6750\u6599\u3078\u306e\u5fdc\u7528\u3092\u76ee\u6307\u3059\u6c4e\u7528\u7684\u306aMLIP\u306e\u6027\u80fd\u3092\u8a55\u4fa1\u3059\u308b\u969b\u306b\u306f\u3001\u76f4\u63a5\u5b66\u7fd2\u3057\u305f\u529b\u3084\u30a8\u30cd\u30eb\u30ae\u30fc\u3060\u3051\u3067\u306a\u304f\u3001\u5404\u7a2e\u7269\u6027\u306e\u4e88\u6e2c\u7cbe\u5ea6\u3082\u691c\u8a3c\u3059\u3079\u304d\u3068\u8a00\u3048\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u5b9f\u7528\u4e0a\u91cd\u8981\u306a\u7269\u6027\u3067\u3042\u308b\u683c\u5b50\u71b1\u5c0e\u96fb\u7387\u304a\u3088\u3073\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u3064\u3044\u3066\u3001PFP\u3068OSS-MLIP\u3092\u6bd4\u8f03\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\u683c\u5b50\u71b1\u5c0e\u96fb\u7387\u306e\u7cbe\u5ea6\u6bd4\u8f03<\/h3>\n\n\n\n

\u683c\u5b50\u71b1\u5c0e\u96fb\u7387\u306f\u5de5\u5b66\u7684\u306b\u91cd\u8981\u306a\u7269\u6027\u3067\u3042\u308b\u306e\u3068\u540c\u6642\u306b\u3001\u8a08\u7b97\u306b\u306f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u9ad8\u6b21\u5fae\u5206\u3092\u5fc5\u8981\u3068\u3059\u308b\u305f\u3081\u3001MLIP\u3092\u53b3\u3057\u304f\u8a55\u4fa1\u3059\u308b\u4e0a\u3067\u306e\u6307\u6a19\u306b\u3082\u306a\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u683c\u5b50\u71b1\u5c0e\u96fb\u7387\u3092PFP\u3068OSS-MLIP\u3092\u7528\u3044\u3066\u4e88\u6e2c\u3057\u3001\u305d\u306e\u7d50\u679c\u3092PhononDB-PBE\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306eDFT\u8a08\u7b97\u7d50\u679c\u3068\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002\u4e88\u6e2c\u8aa4\u5dee\u306f\u3001\u683c\u5b50\u71b1\u4f1d\u5c0e\u7387\u306emean Symmetric Relative error(mSRE)\u3068\u5404\u30d5\u30a9\u30ce\u30f3\u306emean Symmetric Relative Mean Error(mSRME)\u3092\u7528\u3044\u307e\u3057\u305f\u3002\u3053\u308c\u3089\u306f\u5024\u304c\u5c0f\u3055\u3044\u307b\u3069\u3001\u7cbe\u5ea6\u304c\u9ad8\u3044\u3053\u3068\u3092\u610f\u5473\u3059\u308b\u6307\u6a19\u3067\u3059\u3002\u7d50\u679c\u3092\u8868\uff11\u306b\u793a\u3057\u307e\u3059\u3002PFP\u306f\u4ed6\u306eOSS-MLIP\u3088\u308a\u9ad8\u3044\u7cbe\u5ea6\u3067\u683c\u5b50\u71b1\u5c0e\u96fb\u7387\u304c\u4e88\u6e2c\u3067\u304d\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u88681. PFP\u3068OSS-MLIP\u306e\u683c\u5b50\u71b1\u4f1d\u5c0e\u7387\u4e88\u6e2c\u7cbe\u5ea6\u306e\u6bd4\u8f03<\/strong><\/h4>\n\n\n\n
 <\/td>mSRE (\u2193)<\/strong><\/td>mSRME (\u2193)<\/strong><\/td><\/tr>
PFP v6 (distance 0.03 \u00c5)<\/td>0.530<\/td>0.656<\/td><\/tr>
PFP v6 (distance 0.1 \u00c5)<\/td>0.245<\/strong><\/td>0.374<\/strong><\/td><\/tr>
MACE-L (Ref.)<\/td>0.710<\/td>0.935<\/td><\/tr>
MACE-L (distance 0.03 \u00c5)<\/td>0.719<\/td>0.932<\/td><\/tr>
MACE-L (distance 0.1 \u00c5)<\/td>0.694<\/td>0.915<\/td><\/tr>
MatterSim-v1 (Ref.)<\/td>0.413<\/td>0.575<\/td><\/tr>
MatterSim-v1 (distance 0.03 \u00c5)<\/td>0.413<\/td>0.575<\/td><\/tr>
MatterSim-v1 (distance 0.1 \u00c5)<\/td>0.366<\/td>0.541<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u8a73\u7d30\u306f\u683c\u5b50\u71b1\u4f1d\u5c0e\u7387\u8a08\u7b97<\/a>\u3092\u3054\u78ba\u8a8d\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n

\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u7cbe\u5ea6\u6bd4\u8f03<\/h3>\n\n\n\n

\u73fe\u5b9f\u306e\u6750\u6599\u958b\u767a\u306b\u304a\u3044\u3066\u306f\u3001\u7121\u6a5f\u6750\u6599\u306e\u7406\u60f3\u7684\u306a\u7d50\u6676\u69cb\u9020\u306e\u3088\u3046\u306a\u3082\u306e\u3060\u3051\u3067\u306a\u304f\u3001\u6750\u6599\u306e\u8868\u9762\u3084\u6750\u6599\u540c\u58eb\u306e\u754c\u9762\u306a\u3069\u306e\u69cb\u9020\u3082\u591a\u304f\u6271\u308f\u308c\u307e\u3059\u3002\u305d\u308c\u3089\u306f\u7279\u7570\u7684\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u7279\u6027\u3092\u6709\u3059\u308b\u305f\u3081\u3001\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u91cd\u8981\u306a\u7269\u6027\u3068\u306a\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001PFP\u3068OSS-MLIP\u3092\u7528\u3044\u3066\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u4e88\u6e2c\u3057\u3001CHIPS-FF Surface Energy\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306eDFT\u8a08\u7b97\u7d50\u679c\u3068\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002\u7d50\u679c\u3092\u8868\uff12\u306b\u793a\u3057\u307e\u3059\u3002\u305d\u306e\u7d50\u679c\u3001PFP\u306f\u6700\u9ad8\u7cbe\u5ea6\u540c\u7b49\u3067\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u4e88\u6e2c\u3067\u304d\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u88682. PFP\u3068OSS-MLIP\u306e\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u4e88\u6e2c\u7cbe\u5ea6<\/strong><\/h4>\n\n\n\n
Model name<\/strong><\/td>MAE (J\/m\u00b2)<\/strong><\/td><\/tr>
PFP v7<\/td>0.19<\/td><\/tr>
eqV2_31M_omat_mp_salex<\/td>0.17<\/u><\/strong><\/td><\/tr>
eqV2_31M_omat<\/td>0.18<\/td><\/tr>
eqV2_86M_omat_mp_salex<\/td>0.18<\/td><\/tr>
eqV2_153M_omat<\/td>0.19<\/td><\/tr>
eqV2_86M_omat<\/td>0.20<\/td><\/tr>
orb-v2<\/td>0.18<\/td><\/tr>
MatterSim-v1<\/td>0.36<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u8a73\u7d30\u306f\u3001\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af<\/a>\u3092\u3054\u78ba\u8a8d\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n

\u8a08\u7b97\u53ef\u80fd\u539f\u5b50\u6570\u3068\u901f\u5ea6\u6bd4\u8f03<\/h2>\n\n\n\n

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\u3053\u3053\u3067\u306f\u3001PFP\u30685\u7a2e\u985e\u306e\u4ed6\u306eMLIP\u306b\u3064\u3044\u3066\u3001\u8a08\u7b97\u53ef\u80fd\u539f\u5b50\u6570\u3068\u8a08\u7b97\u901f\u5ea6\u3092\u6bd4\u8f03\u3057\u305f\u7d50\u679c\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002PFP\u306fMatlantis\u4e0a\u3067\u5b9f\u884c\u3057\u3001\u4ed6\u306eMLIP\u306fNVIDIA A100 GPU\uff08GPU\u30e1\u30e2\u30ea80GB\uff09\u3068ASE Calculator\u3092\u7528\u3044\u3066\u8a08\u7b97\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u305d\u308c\u305e\u308c\u529b\u306e\u8a08\u7b97\u309210\u56de\u884c\u3063\u305f\u5e73\u5747\u6642\u9593\u3092\u8a08\u7b97\u901f\u5ea6\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u305d\u306e\u7d50\u679c\u3001PFP\u306e\u8a08\u7b97\u53ef\u80fd\u539f\u5b50\u6570\u306f\u3001OSS\u3068\u3057\u3066\u516c\u958b\u3055\u308c\u3066\u3044\u308b\u4ed6\u306eMLIP\u3068\u6bd4\u8f03\u3057\u30663\uff5e20\u500d\u3067\u3042\u308a\u3001\u540c\u4e00\u539f\u5b50\u6570\u3067\u306e\u8a08\u7b97\u306b\u304a\u3044\u3066\u3082\u6700\u901f\u3067\u3057\u305f\u3002\u3053\u306e\u7d50\u679c\u306f\u3001PFP\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001OSS-MLIP\u3067\u306f\u56f0\u96e3\u306a\u5927\u898f\u6a21\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3084\u3001\u5f93\u6765\u306e\u624b\u6cd5\u3067\u306f\u4e0d\u53ef\u80fd\u3060\u3063\u305f\u8907\u96d1\u306a\u73fe\u8c61\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u5b9f\u884c\u53ef\u80fd\u306b\u306a\u308b\u3053\u3068\u3092\u793a\u5506\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u8907\u96d1\u306a\u73fe\u8c61\u306e\u89e3\u660e\u3084\u7cbe\u5ea6\u306e\u9ad8\u3044\u7269\u6027\u8a08\u7b97\u304c\u9032\u5c55\u3059\u308b\u3068\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"<\/a>
\u56f31. PFP\u3068OSS-MLIP\u3068\u306e\u8a08\u7b97\u53ef\u80fd\u539f\u5b50\u6570\u30fb\u901f\u5ea6\u6bd4\u8f03<\/figcaption><\/figure>\n\n\n\n

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